1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

Details

• Internal ID: 72a9bd5a-b4b9-4493-a910-cfa1c0aa388f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C33H50O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-29(27(39)25(37)23(14-34)43-31)44-30-28(40)26(38)24(36)16(2)41-30/h5,7,16,18-19,21-31,34,36-40H,6,8-14H2,1-4H3/t16-,18-,19-,21-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+/m0/s1
• InChI Key: BXARCUHDNQOUJG-JYKJVMSHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₀O₁₁
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.33531241 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 1.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.72%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.80%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.19%	100.00%
CHEMBL2581	P07339	Cathepsin D	91.91%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.82%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.23%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.06%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.03%	89.05%
CHEMBL1937	Q92769	Histone deacetylase 2	86.52%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.21%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.28%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	85.22%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.38%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.49%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.20%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.94%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.34%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.24%	96.00%

Plants that contains it

• Dioscorea spongiosa

Cross-Links

• PubChem: 162956206
• LOTUS: LTS0085209
• wikiData: Q104947839